Mrv0541 07261314102D          

 18 19  0  0  0  0            999 V2000
    6.6390   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -2.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -4.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -4.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -4.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022581

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)

> <INCHI_KEY>
CECJOLRUXWTJHV-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O4S

> <MOLECULAR_WEIGHT>
269.277

> <EXACT_MASS>
269.047026545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.002551652984785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.2563605679999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.21372847421808

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.121098302927834

> <JCHEM_PKA_STRONGEST_BASIC>
1.943211208800689

> <JCHEM_POLAR_SURFACE_AREA>
118.44999999999999

> <JCHEM_REFRACTIVITY>
66.03949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxysulfamethoxazole

$$$$